Frequencies in gmolpro

Clément S

unread,

Jun 6, 2022, 12:48:31 PM6/6/22

to molpro-user

Dear Molpro users,

I want to use gmolpro to make a figure showing -non-adiabatic coupling vectors between 2 states at a specific geometry.
However, gmolpro do not allow to visualise this vector with the frequency visualisation.

So I am trying to compute the frequencies of the system so that I can modify the xml file by replacing a frequency by the NAC I'm interested in.

Here is my problem: I can't visualise the frequencies, even from the unchanged xml file. The boutton is grey, and can't be cliqued.

The calculation is done using Molpro2021.3 on a Linux hpc cluster, and I am trying to visualise from a Mac, with Molpro2021.3 and gmolpro installed. Os Version is 12.3.1 Monterey, and can be updated if necessary.

Here is below the output for the frequency calculation.

Any idea why I can't visualise the computed vibrations?

Kind regards,

Clément

Variables initialized (1013), CPU time= 0.00 sec
***,formaldehyde freqency calculation
memory,420,m
gprint,orben,orbital,civector
gthresh,energy=1.d-8

orient,noorient
angstrom

rno= 1.0634 ANGSTROM
ro2= 1.2400 ANGSTROM
ango2= 140.00000000 DEGREE
angno= 60.00000000 DEGREE
dihedral= 0.00000000 DEGREE

r= 5 ANGSTROM

orbref=2139.2
nocc=19
nclosed=6

basis=vdz
symmetry,nosym
Including file /home/clement/Molpro/on_o2/on_o2/d1/shortRange/nacm_tshape/zmat
> angstrom
>
> if(ango2.eq.0) then
> angno=0.01
> elseif(ango2.eq.180) then
> angno=179.99
> endif
>
> if(angno.eq.0) then
> angno=0.01
> elseif(angno.eq.180) then
> angno=179.99
> endif
>
> geometry={
> N1
> Q1,N1,(15.999/(14.007+15.999))*rno
> Q2,Q1,r,N1,angno
> O3,Q1,(14.007/(14.007+15.999))*rno,Q2,180-angno,N1,180
> O1,Q2,0.5*ro2,Q1,ango2,N1,dihedral
> O2,Q2,0.5*ro2,Q1,180-ango2,O1,180
> }
>

hf

optg

frequencies
Commands initialized (815), CPU time= 0.01 sec, 669 directives.
Default parameters read. Elapsed time= 0.20 sec

Checking input...
Passed
1

*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.3 linked Nov 22 2021 23:03:20

**********************************************************************************************************************************
LABEL * formaldehyde freqency calculation
64 bit serial version DATE: 06-Jun-22 TIME: 16:53:20
**********************************************************************************************************************************

SHA1: 8b8f1fffdd8ed686b3bdbdb000c23abeeca3c440
**********************************************************************************************************************************

Memory per process: 420 MW
Total memory per node: 420 MW

GA preallocation disabled
GA check disabled

Variable memory set to 420.0 MW

THRESHOLDS:

ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 XXXXXX = 1.00D-09 EORDER = 1.00D-04
ENERGY = 1.00D-08 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-05 STEP = 1.00D-03
ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03
THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10
THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07
THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10
THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00
THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08
THRORTH = 1.00D-08 THRDLOVL= -1.00D+00 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01
THROCCDE= 1.00D-01 THRPRINT= 2.50D-01

SETTING RNO = 1.06340000 ANGSTROM
SETTING RO2 = 1.24000000 ANGSTROM
SETTING ANGO2 = 140.00000000 DEGREE
SETTING ANGNO = 60.00000000 DEGREE
SETTING DIHEDRAL = 0.0000000D+00 DEGREE
SETTING R = 5.00000000 ANGSTROM
SETTING ORBREF = 2139.20000000
SETTING NOCC = 19.00000000
SETTING NCLOSED = 6.00000000
SETTING BASIS = VDZ
ZSYMEL=NOSYM
ZUNIT=ANG

Recomputing integrals since basis changed

Using spherical harmonics

Library entry N S cc-pVDZ selected for orbital group 1
Library entry N P cc-pVDZ selected for orbital group 1
Library entry N D cc-pVDZ selected for orbital group 1
Library entry O S cc-pVDZ selected for orbital group 2
Library entry O P cc-pVDZ selected for orbital group 2
Library entry O D cc-pVDZ selected for orbital group 2

PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990

Geometry written to block 1 of record 700

Point group C1

ATOMIC COORDINATES

NR ATOM CHARGE X Y Z

1 N1 7.00 0.000000000 0.000000000 0.000000000
2 O3 8.00 0.000000000 0.000000000 2.009534761
3 O1 8.00 0.000000000 8.583475279 -4.753816968
4 O2 8.00 0.000000000 7.782033023 -2.551872467

Bond lengths in Bohr (Angstrom)

1-2 2.009534761 3-4 2.343260395
( 1.063400000) ( 1.240000000)

NUCLEAR CHARGE: 31
NUMBER OF PRIMITIVE AOS: 108
NUMBER OF SYMMETRY AOS: 104
NUMBER OF CONTRACTIONS: 56 ( 56A )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A )
NUMBER OF OUTER CORE ORBITALS: 4 ( 4A )
NUMBER OF VALENCE ORBITALS: 16 ( 16A )

NUCLEAR REPULSION ENERGY 80.67629108

EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 2
1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1

Eigenvalues of metric

1 0.838E-02 0.122E-01 0.378E-01 0.459E-01 0.888E-01 0.129E+00 0.131E+00 0.135E+00

Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12

2.359 MB (compressed) written to integral file ( 25.5%)

NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1274406. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1274406 RECORD LENGTH: 524288

Memory used in sort: 1.83 MW

SORT1 READ 1267384. AND WROTE 411827. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC
SORT2 READ 411827. AND WROTE 1274406. INTEGRALS IN 9 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.04 SEC

FILE SIZES: FILE 1: 32.5 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 40.9 MBYTE

OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 30.42 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER

PROGRAMS * TOTAL INT
CPU TIMES * 0.51 0.33
REAL TIME * 0.94 SEC
DISK USED * 39.33 MB
**********************************************************************************************************************************

Program * Restricted Hartree-Fock

Orbital guess generated from atomic densities. Full valence occupancy: 20

Initial alpha occupancy: 16
Initial beta occupancy: 15

NELEC= 31 SYM=1 MS2= 1 THRE=1.0D-10 THRD=1.0D-06 THRG=1.0D-06 HFMA2=F DIIS_START=2 DIIS_MAX=10 DIIS_INCORE=F

Level shifts: 0.00 (CLOSED) 0.00 (OPEN) 0.30 (GAP_MIN)

ITER ETOT DE GRAD DDIFF DIIS NEXP TIME(IT) TIME(TOT) DIAG
1 -278.49414668 -278.49414668 0.00D+00 0.18D+00 0 0 0.01 0.02 start
2 -278.59510135 -0.10095467 0.14D-01 0.26D-01 1 0 0.01 0.03 diag2
3 -278.59740845 -0.00230710 0.20D-02 0.38D-02 2 0 0.00 0.03 diag2
4 -278.59807516 -0.00066670 0.90D-03 0.17D-02 3 0 0.01 0.04 diag2
5 -278.59893671 -0.00086155 0.39D-03 0.14D-02 4 0 0.01 0.05 diag2
6 -278.59865502 0.00028169 0.40D-03 0.41D-03 5 0 0.01 0.06 diag2
7 -278.59763131 0.00102371 0.36D-03 0.30D-02 6 0 0.01 0.07 diag2
8 -278.59767981 -0.00004851 0.13D-03 0.40D-03 7 0 0.01 0.08 diag2
9 -278.59770069 -0.00002088 0.11D-03 0.13D-03 8 0 0.01 0.09 diag2
10 -278.59776488 -0.00006418 0.80D-04 0.44D-03 9 0 0.01 0.10 diag2/orth
11 -278.59779374 -0.00002886 0.54D-04 0.26D-03 9 0 0.01 0.11 diag2
12 -278.59781560 -0.00002186 0.42D-04 0.16D-03 9 0 0.01 0.12 diag2
13 -278.59778566 0.00002994 0.48D-04 0.31D-03 9 0 0.01 0.13 diag2
14 -278.59778232 0.00000334 0.31D-04 0.30D-03 9 0 0.01 0.14 diag2
15 -278.59778257 -0.00000026 0.10D-04 0.46D-04 9 0 0.01 0.15 diag2
16 -278.59778280 -0.00000023 0.63D-05 0.35D-04 9 0 0.00 0.15 diag2
17 -278.59778285 -0.00000005 0.27D-05 0.15D-04 9 0 0.01 0.16 diag2
18 -278.59778288 -0.00000002 0.19D-05 0.71D-05 9 0 0.01 0.17 diag2
19 -278.59778286 0.00000002 0.22D-05 0.11D-04 9 0 0.01 0.18 diag2
20 -278.59778285 0.00000000 0.17D-05 0.66D-05 9 0 0.01 0.19 diag2/orth
21 -278.59778285 0.00000000 0.14D-05 0.12D-04 9 0 0.01 0.20 diag2
22 -278.59778286 -0.00000000 0.63D-06 0.43D-05 9 0 0.01 0.21 diag2
23 -278.59778286 -0.00000000 0.25D-06 0.18D-05 9 0 0.01 0.22 diag2
24 -278.59778286 -0.00000000 0.13D-06 0.38D-06 9 0 0.01 0.23 diag2
25 -278.59778286 -0.00000000 0.13D-06 0.55D-06 0 0 0.01 0.24 diag

Final alpha occupancy: 16
Final beta occupancy: 15

!RHF STATE 1.1 Energy -278.597782856343
RHF One-electron energy -542.971714805105
RHF Two-electron energy 183.697640872770
RHF Kinetic energy 278.545078435873
RHF Nuclear energy 80.676291075992
RHF Virial quotient -1.000189213253

!RHF STATE 1.1 Dipole moment 0.00000000 -8.05104930 4.23120597
Dipole moment /Debye 0.00000000 -20.46372616 10.75465285

ELECTRON ORBITALS
=================

Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -21.10919 2 1 s 1.00066
2.1 2.00000 -20.34647 3 1 s 1.00001
3.1 2.00000 -20.33292 4 1 s 1.00002
4.1 2.00000 -16.14447 1 1 s 1.00012
5.1 2.00000 -2.05677 1 2 s 0.59577 1 3 s -0.26788 1 1 pz 0.34318 2 2 s 0.76406
2 1 pz -0.30056
6.1 2.00000 -1.27600 3 2 s 0.63287 4 2 s 0.62200
7.1 2.00000 -1.24597 1 2 s -0.72649 2 2 s 0.65839 2 1 pz 0.58313
8.1 2.00000 -1.04469 1 1 px 0.57158 2 1 px 0.78342
9.1 2.00000 -1.04464 1 1 py 0.55697 2 1 py 0.76355
10.1 2.00000 -1.02997 1 2 s -0.53588 1 1 pz 0.73134 2 1 pz -0.52363
11.1 2.00000 -0.78571 3 2 s -0.66793 4 2 s 0.65965
12.1 2.00000 -0.41125 3 1 py 0.58904 3 1 pz 0.25329 4 1 py 0.59049
13.1 2.00000 -0.38511 3 1 py 0.25716 3 1 pz -0.59705 4 1 pz 0.61106
14.1 2.00000 -0.35445 3 1 px 0.55348 4 1 px 0.64567
15.1 2.00000 -0.12880 3 1 py -0.66418 4 1 py 0.66651
16.1 1.00000 -0.18363 3 1 px 0.77063 4 1 px -0.66485

HOMO 16.1 -0.183632 = -4.9969eV
LUMO 17.1 -0.172672 = -4.6987eV
LUMO-HOMO 0.010960 = 0.2982eV

Orbitals saved in record 2100.2

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 30.42 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER

2 4 0.50 700 1000 520 2100
GEOM BASIS MCVARS RHF

PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 0.78 0.26 0.33
REAL TIME * 1.30 SEC
DISK USED * 39.33 MB
**********************************************************************************************************************************

PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner

BFGS update of hessian

*** Long output written to logfile /home/clement/Molpro/on_o2/on_o2/d1/shortRange/nacm_tshape/freq.log ***

Geometry optimization using default procedure for command HF-SCF

Geometry written to block 1 of record 700

Making model hessian for Z-matrix coordinates

Entering Rational Function Geometry Optimization

ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS CPU-time
1 -278.59778286 -278.60664508 -0.00886222 0.11443014 0.13730556 0.05605476 0.26451422 0.27413559 0.04568927 0.70
2 -278.60664508 -278.61185857 -0.00521349 0.04571295 0.06117799 0.02497581 0.26879100 0.27423367 0.04570561 1.40
3 -278.61185857 -278.61698801 -0.00512944 0.03131463 0.03956155 0.01615093 0.26447214 0.27023221 0.04503870 2.16
4 -278.61698801 -278.62206566 -0.00507765 0.01643080 0.02461552 0.01004924 0.26228522 0.26841871 0.04473645 2.89
5 -278.62206566 -278.62699436 -0.00492870 0.01762219 0.02651299 0.01082388 0.26054752 0.26704847 0.04450808 3.71

?No convergence in rhfpr
6 -278.62699436 -278.63219795 -0.00520359 0.03710919 0.04498582 0.01836538 0.26101443 0.26654306 0.04442384 4.81
7 -278.63219795 -278.61430874 0.01788921 0.05611540 0.06464959 0.02639308 0.27137545 0.28894419 0.04815737 5.59
8 -278.61430874 -278.63776124 -0.02345249 0.19080752 0.21618024 0.08825521 0.21645936 0.26550131 0.04425022 6.48

?No convergence in rhfpr
9 -278.63776124 -278.64608641 -0.00832517 0.04995519 0.07398903 0.03020589 0.24302037 0.24895090 0.04149182 7.60
10 -278.64608641 -278.51156119 0.13452522 0.04301819 0.05551232 0.02266281 0.29773775 0.30000000 0.05000000 8.35
11 -278.51156119 -278.67130398 -0.15974279 1.20358546 1.20409019 0.49156776 0.27137730 0.28756547 0.04792758 9.13
12 -278.67130398 -278.68101082 -0.00970684 0.14129398 0.14801458 0.06042670 0.24118516 0.24685332 0.04114222 9.85
13 -278.68101082 -278.65013219 0.03087863 0.10959401 0.11935225 0.04872535 0.29660844 0.30000000 0.05000000 10.61
14 -278.65013219 -278.68105734 -0.03092515 0.24202512 0.25366184 0.10355701 0.25239526 0.27668352 0.04611392 11.34
15 -278.68105734 -278.70274268 -0.02168534 0.16606362 0.17694656 0.07223813 0.27761048 0.29589467 0.04931578 12.09
16 -278.70274268 -278.71544343 -0.01270075 0.06147871 0.07937505 0.03240473 0.27183685 0.27778601 0.04629767 12.86
17 -278.71544343 -278.72862360 -0.01318018 0.04234647 0.05106604 0.02084762 0.29542778 0.29827844 0.04971307 13.62
18 -278.72862360 -278.74182565 -0.01320205 0.04524032 0.05284129 0.02157237 0.29452842 0.29719643 0.04953274 14.41
19 -278.74182565 -278.75552495 -0.01369930 0.05797523 0.07488427 0.03057138 0.29516180 0.29836852 0.04972809 15.21
20 -278.75552495 -278.76902736 -0.01350240 0.07666269 0.09060429 0.03698905 0.29628785 0.30000000 0.05000000 16.03
21 -278.76902736 -278.78162047 -0.01259312 0.08809693 0.10293857 0.04202449 0.29644229 0.29990644 0.04998441 16.88
22 -278.78162047 -278.79304983 -0.01142936 0.10682039 0.12129737 0.04951944 0.28965977 0.29649078 0.04941513 17.75
23 -278.79304983 -278.79865330 -0.00560346 0.09591333 0.12088200 0.04934987 0.29400600 0.30000000 0.05000000 18.63
24 -278.79865330 -278.80291170 -0.00425840 0.13615217 0.15730340 0.06421885 0.23189709 0.24879273 0.04146546 19.52
25 -278.80291170 -278.80980570 -0.00689401 0.06253807 0.12084974 0.04933670 0.13546692 0.14853141 0.02475523 20.41
26 -278.80980570 -278.81360190 -0.00379620 0.04590434 0.06827321 0.02787242 0.08058320 0.10751828 0.01791971 21.29
27 -278.81360190 -278.81378271 -0.00018082 0.01243872 0.01606169 0.00655716 0.01829155 0.02603003 0.00433834 22.17
28 -278.81378271 -278.81379457 -0.00001186 0.00341652 0.00469383 0.00191625 0.00481089 0.00716385 0.00119397 23.07
29 -278.81379457 -278.81379487 -0.00000030 0.00041580 0.00055656 0.00022721 0.00121936 0.00138745 0.00023124 23.95
30 -278.81379487 -278.81379488 -0.00000001 0.00007116 0.00008775 0.00003582 0.00012010 0.00014238 0.00002373 24.78

END OF GEOMETRY OPTIMIZATION.

Optimized variables
RNO= 1.13321384 ANGSTROM
R= 2.16779787 ANGSTROM
ANGNO= 37.60225964 DEGREE
RO2= 1.29555192 ANGSTROM
ANGO2= 141.33344543 DEGREE
DIHEDRAL= 0.00000000 DEGREE

**********************************************************************************************************************************

Geometry written to block 1 of record 700

Current geometry (xyz format, in Angstrom)

4
HF-SCF000/VDZ ENERGY=-278.81379488
N 0.0000000000 0.0000000000 0.0000000000
O 0.0000000000 -0.0000000000 1.1332138372
O 0.0000000000 1.3107070845 -1.7609137497
O 0.0000000000 1.3347711615 -0.4655853366

**********************************************************************************************************************************

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 32.05 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER

2 4 0.50 700 1000 520 2100
GEOM BASIS MCVARS RHF

PROGRAMS * TOTAL OPTG HF-SCF INT
CPU TIMES * 25.61 24.83 0.26 0.33
REAL TIME * 29.93 SEC
DISK USED * 41.56 MB
**********************************************************************************************************************************

PROGRAM * HESSIAN

Computing numerical hessian using default procedure for command HF-SCF

Symmetry elements for unique displacements: X

Using no symmetry in wavefunction calculations

Running default procedure: HF-SCF000

Numerically approximating hessian using central gradient differences

Task list generated. Total number of displacements: 20

5 tasks completed, CPU=4s Elapsed=4s
10 tasks completed, CPU=9s Elapsed=9s
15 tasks completed, CPU=14s Elapsed=15s
20 tasks completed, CPU=18s Elapsed=20s

Numerical HF-SCF000 hessian completed. CPU-time: 18.70 sec, Elapsed: 20.39 sec

HF-SCF hessian saved to record 5300.2

PROGRAM * FREQUENCIES (Calculation of harmonic vibrational spectra for HF-SCF)

Permanent Dipole Moment [debye]
1- 3 0.000000 -0.526626 0.008490

Dipole Moment Norm 0.5266945 [debye]

Dipole Moment Derivatives [debye/ang]
1 2 3 4 5 6 7 8
1 0.7063648 0.0000000 0.0000000 -0.3093662 0.0000000 0.0000000 -0.1345881 0.0000000
2 0.0000000 5.4200565 -4.1802936 0.0000000 -1.0926363 3.3288414 0.0000000 -0.2808808
3 0.0000000 -3.9707313 7.0544616 0.0000000 -0.0453663 -5.6444322 0.0000000 -0.3972417
9 10 11 12
1 0.0000000 -0.2626125 0.0000000 0.0000000
2 0.1717723 0.0000000 -4.0466326 0.6792395
3 2.1545625 0.0000000 4.4133086 -3.5637793

Projecting out rotations and translations

Low Vibration Wavenumber
Nr [1/cm]
1 0.00
2 0.00
3 0.00
4 0.00
5 0.00
6 0.00

Vibration Wavenumber
Nr [1/cm]
1 205.66
2 477.36
3 649.86
4 970.19
5 1282.76
6 2098.01

FREQUENCIES * CALCULATION OF NORMAL MODES FOR HF-SCF

Atomic Coordinates

Nr Atom Charge X Y Z

1 N1 7.00 0.000000000 0.000000000 0.000000000
2 O3 8.00 0.000000000 -0.000000000 2.141463793
3 O1 8.00 0.000000000 2.476877419 -3.327644716
4 O2 8.00 0.000000000 2.522351934 -0.879828774

Gradient norm at reference geometry: 0.15937D-03

Molecule is not in standard orientation!
Symmetry information for normal modes not available!

Normal Modes

1 A 2 A 3 A 4 A 5 A
Wavenumbers [cm-1] 205.66 477.36 649.86 970.19 1282.76
Intensities [km/mol] 0.75 4.27 76.20 267.70 19.19
Intensities [relative] 0.28 1.59 28.46 100.00 7.17
N1X1 0.15156 -0.00000 -0.00000 -0.00000 0.00000
N1Y1 -0.00000 -0.12025 -0.05845 0.17753 -0.06415
N1Z1 0.00000 0.03130 0.10633 0.00706 -0.01220
O3X2 -0.13064 0.00000 0.00000 0.00000 -0.00000
O3Y2 0.00000 0.09319 -0.10206 -0.07036 0.03705
O3Z2 0.00000 0.03594 0.08959 0.06121 -0.02732
O1X3 -0.11355 0.00000 0.00000 0.00000 -0.00000
O1Y3 0.00000 0.14191 0.04193 0.03667 -0.01632
O1Z3 -0.00000 -0.02934 -0.10435 -0.09589 -0.14594
O2X4 0.11150 -0.00000 -0.00000 -0.00000 0.00000
O2Y4 -0.00000 -0.12983 0.11130 -0.12173 0.03544
O2Z4 -0.00000 -0.03400 -0.07833 0.02850 0.18393

6 A
Wavenumbers [cm-1] 2098.01
Intensities [km/mol] 230.56
Intensities [relative] 86.13
N1X1 -0.00000
N1Y1 0.03047
N1Z1 0.19472
O3X2 0.00000
O3Y2 -0.00617
O3Z2 -0.16643
O1X3 0.00000
O1Y3 0.00606
O1Z3 -0.00381
O2X4 -0.00000
O2Y4 -0.02656
O2Z4 -0.00023

Normal Modes of low/zero frequencies

1 2 3 4 5
Wavenumbers [cm-1] 0.00 0.00 0.00 0.00 0.00
Intensities [km/mol] 0.00 0.00 0.00 0.00 0.00
Intensities [relative] 0.00 0.00 0.00 0.00 0.00
N1X1 0.00022 -0.00123 -0.00091 0.00043 0.00057
N1Y1 -0.01260 0.01713 -0.02991 0.00959 0.12458
N1Z1 0.13008 0.01306 0.02131 -0.04624 0.03617
O3X2 0.05959 -0.13120 -0.02288 0.12719 0.00904
O3Y2 0.00889 -0.03590 0.03129 -0.04804 0.17996
O3Z2 0.13008 0.01306 0.02131 -0.04624 0.03617
O1X3 -0.03467 0.14401 0.14460 0.01786 0.01026
O1Y3 -0.04600 0.09952 -0.12500 0.09913 0.03853
O1Z3 0.10522 0.07438 -0.04947 0.02041 -0.02788
O2X4 0.03426 -0.00560 0.12154 0.16670 0.02036
O2Y4 -0.02143 0.03891 -0.05505 0.03327 0.10183
O2Z4 0.10477 0.07551 -0.05077 0.02164 -0.02906

6
Wavenumbers [cm-1] 0.00
Intensities [km/mol] 0.00
Intensities [relative] 0.00
N1X1 0.22005
N1Y1 -0.00036
N1Z1 0.00003
O3X2 0.08882
O3Y2 -0.00045
O3Z2 0.00003
O1X3 0.07958
O1Y3 -0.00021
O1Z3 0.00014
O2X4 -0.07674
O2Y4 -0.00032
O2Z4 0.00014

Frequencies dumped to record 5400.2

Zero point energy: 0.01294875 [H] 2841.92 [1/CM] 34.00 [KJ/MOL]
Frequency information read from record 5400.2

Recomputing wavefunction at initial geometry
Frequency information read from record 5400.2

**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 32.05 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER

2 7 0.53 700 1000 520 2100 5300 5450 5400
GEOM BASIS MCVARS RHF HESS NMOD FREQ

PROGRAMS * TOTAL FREQ OPTG HF-SCF INT
CPU TIMES * 43.71 18.10 24.83 0.26 0.33
REAL TIME * 50.80 SEC
DISK USED * 47.79 MB
**********************************************************************************************************************************

HF/cc-pVDZ energy= -278.813794876267

OPTG(HF-SCF) HF-SCF
-278.81379488 -278.59778286
**********************************************************************************************************************************
Molpro calculation terminated

Piotr Gniewek

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Jun 7, 2022, 1:59:44 AM6/7/22

to molpro-user

Dear Clément,

If visualization is all you need then maybe a different viewer will work? I was able to visualize vibrations (as animations of moving atoms) from your output using the Demo Server of WebMO: https://www.webmo.net/demo/

As described on the WebMO website, I logged in as "guest" using "guest" as the password. Then in the WebMO Job Manager I clicked "New job" -> "Import job", I selected the "Job output type" as Molpro and uploaded the file with your output from my disc.

Perhaps this helps!

Best regards,

Piotr Gniewek

Message has been deleted

Clément S

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Jun 7, 2022, 6:51:48 AM6/7/22

to molpro-user

Thanks Piotr,

It worked perfectly, I'm grateful!

Cheers,

Clément

Klaus Doll

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Jun 7, 2022, 7:17:43 AM6/7/22

to molpr...@googlegroups.com

Dear Clément,

your geometry input is a z-matrix containing dummy atoms which had not been
taken into account in gmolpro yet.
As a workaround, you may remove the lines which cause problems from the xml
(... elementType="Du" ...)

Let us assume your xml is no3.xml, then e.g. something like:

cat no3.xml |grep -v \"Du\" > no3_withoutDu.xml

and then visualise no3_withoutDu.xml with gmolpro.

Best wishes
Klaus

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Pooja Chahal

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Jun 7, 2022, 9:03:02 AM6/7/22

to Klaus Doll, molpr...@googlegroups.com

Hey all,

I am trying for NACME calculations. For most of R points MCSCF didn't converge. Can u please suggest something. It's really urgent. Thanking you in advance.

To view this discussion on the web, visit https://groups.google.com/d/msgid/molpro-user/d22153d3-784d-9e98-5e18-f0c20a0e30fa%40theochem.uni-stuttgart.de.

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Clément S

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Jun 8, 2022, 8:43:02 AM6/8/22

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Many thanks Klaus.

I did it, and it worked perfectly.

I can now visualise what I need with this.

Thanks!

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